Dear Xplor-nih users, I am a new user for Xplor-nih, and have used Cyana and Aria to determine protein structures. Since I need to use RDC to refine the structures so I am planning to use xplor-nih to do refinement. I wonder if the eginput/protG/anneal.py is suitable for this. In the mean time, I need to add metal cluster into PSF file. My protein contains a Cd4Cys11 cluster, different from sample script (generatmetal.inp that FeS cluster with 4Fe and 4S was constructed into one residue). I wonder if any person knows how to generate .psf file with the metal cluster in it and how to incorporate into anneal.py script. Many thanks in advance! Hongyan
Dr. Hongyan Li Department of Chemistry The University of Hong Kong Pokfulam Road Hong Kong
